Molecule card · MolClass #9653
104999
104999: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 104999P.falciparum Sensitivity · compound_name
- MolClass ID
- 9653
- InChIKey
- Not recorded
- Canonical SMILES
- CCc3c(ncc2[nH]c1cc(OC)c(cc1c23)OC)C(=O)OC
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2c(c1)[nH]c3ccccc32
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00902#469
- LOPAC 00614#479
- LOPAC 00903#489
- LOPAC 00954#547
- Harmane hydrochloride#1442
- Harmine hydrochloride#1443
- Harmol hydrochloride monohydrate#1444
- NORHARMAN#2128
- 21655-84-5#3868
- 343-27-1#3930
- 149022-16-2#6077
- 244-63-3#6260
- 21655-84-5#7519
- 5281404#9584
- 107704#9652
- 4375#9713
- 56314665#28609
- 855536#33295
- 49667695#33966
- 14733216#48064
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.556
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
P.falciparum Sensitivity
Dataset #8 · 104999